1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea

C28H42N2O3 — CID 86268904

IUPAC1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
SMILESC=C1CC[C@H]2[C@H](CNC(=O)NCc3ccccc3)[C@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H42N2O3/c1-19-9-10-24-23(17-30-26(33)29-16-20-7-5-4-6-8-20)25(12-14-27(19,24)2)28(3)13-11-22(32)15-21(28)18-31/h4-8,21-25,31-32H,1,9-18H2,2-3H3,(H2,29,30,33)/t21-,22+,23+,24+,25-,27-,28+/m1/s1
InChIKeyPUMMXMNRMREKHH-HGAQYZAPSA-N
MW454.66 g/mol
LogP4.64
Rot. Bonds6

About 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea

1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea (PubChem CID 86268904) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea.

Molecular Properties

Compound Name1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
PubChem CID86268904
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
SMILESC=C1CC[C@H]2[C@H](CNC(=O)NCc3ccccc3)[C@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C28H42N2O3/c1-19-9-10-24-23(17-30-26(33)29-16-20-7-5-4-6-8-20)25(12-14-27(19,24)2)28(3)13-11-22(32)15-21(28)18-31/h4-8,21-25,31-32H,1,9-18H2,2-3H3,(H2,29,30,33)/t21-,22+,23+,24+,25-,27-,28+/m1/s1
InChIKeyPUMMXMNRMREKHH-HGAQYZAPSA-N
XLogP4.64
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea?
The IUPAC name of 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea (CID 86268904) is 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea.
What is the SMILES notation for 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea?
The canonical SMILES for 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea is C=C1CC[C@H]2[C@H](CNC(=O)NCc3ccccc3)[C@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea?
The InChIKey is PUMMXMNRMREKHH-HGAQYZAPSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-19-9-10-24-23(17-30-26(33)29-16-20-7-5-4-6-8-20)25(12-14-27(19,24)2)28(3)13-11-22(32)15-21(28)18-31/h4-8,21-25,31-32H,1,9-18H2,2-3H3,(H2,29,30,33)/t21-,22+,23+,24+,25-,27-,28+/m1/s1.
What are the key properties of 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea?
1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea has a molecular weight of 454.66 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea is sourced from PubChem (CID 86268904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).